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Next: 11.16 femn(Crystalline Noncollinear Magnetism) Up: 11 Sample Calculation Previous: 11.14 tl.hcp.so(Crystalline Noncollinear Magnetism:結晶ノンコリニア磁性)

11.15 copt.bct(Crystalline Noncollinear Magnetism:結晶ノンコリニア磁性)

It is an electronic state calculation of $L1_{0}$ type ordered alloy CoPt. The spin-orbit interaction is considered in this calculation and the magnetic moment is free. If you want to estimate the magnetic anisotropy energy, more than $22\times22\times22$ k-points sampling are required.

$L1_{0}$型規則合金CoPtの電子状態計算。スピン軌道相互作用を考慮。磁気モーメントはフリー。 磁気異方性エネルギーを見積もるには、 $22\times22\times22$ 程度以上のk点サンプリングが必要。


Property(性質)  
crystal structure base centered tetragonal lattic IBRAV=6
space group  
lattice constant $a=5.08$ a.u. $c/a=1.3788$
xc potentail CA-PZ(LSDA)
energy cut-offs 40 Ry, 300 Ry
k point sampling Monkhost & Pack $10\times10\times10$, NKPT=1000


next up previous contents index
Next: 11.16 femn(Crystalline Noncollinear Magnetism) Up: 11 Sample Calculation Previous: 11.14 tl.hcp.so(Crystalline Noncollinear Magnetism:結晶ノンコリニア磁性)
Copyright (C), Tatsuki Oda (oda@cphys.s.kanazawa-u.ac.jp, Kanazawa University)